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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2021-10-13 05:51:19 UTC
HMDB IDHMDB0015469
Secondary Accession Numbers
  • HMDB15469
Metabolite Identification
Common NameMagnesium salicylate
DescriptionMagnesium salicylate is a common analgesic and non-steroidal anti-inflammatory drug (NSAID) used to treat mild to moderate muscular pain. It is also used to treat headaches, general back pain, and certain joint pains like arthritis. It is found in a variety of over-the-counter (OTC) medications as an anti-inflammatory, primarily for back-pain relief. Magnesium Salicylate can be an effective OTC alternative to prescription NSAIDs, with both anti-inflamatory and pain-relieving effects. Though the recommended doseage is 1160 mg every six hours, per package directions of the Doan's OTC brand (580 mg magnesium salicylate tetrahydrate, equivalent to 934.4 mg anhydrous magnesium salicylate), effective pain relief is often found with a half dosage, with reduced anti-inflammatory results.
Structure
Data?1582753300
Synonyms
ValueSource
Magnesium salicylate anhydrousKegg
Magnesium salicylic acid anhydrousGenerator
Magnesium salicylic acidGenerator
Doan'sHMDB
Keygesic-10HMDB
MaganHMDB
MobidinHMDB
Bayer select maximumHMDB
Momentum (magnesium salicylate)HMDB
Chemical FormulaC14H10MgO6
Average Molecular Weight298.531
Monoisotopic Molecular Weight298.03277995
IUPAC Name(2-hydroxybenzoyloxy)magnesio 2-hydroxybenzoate
Traditional Name(2-hydroxybenzoyloxy)magnesio 2-hydroxybenzoate
CAS Registry NumberNot Available
SMILES
OC1=CC=CC=C1C(=O)O[Mg]OC(=O)C1=C(O)C=CC=C1
InChI Identifier
InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2
InChI KeyMQHWFIOJQSCFNM-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acids
Alternative Parents
Substituents
  • Salicylic acid
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Organic salt
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Process

Naturally occurring process

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point336.30 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility253200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.061 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP10(2.86) g/LALOGPS
logP10(4.48) g/LChemAxon
logS10(-3.6) g/LALOGPS
pKa (Strongest Acidic)9.77ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity68.74 m³·mol⁻¹ChemAxon
Polarizability27.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Magnesium salicylate,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(=O)O[Mg]OC(=O)C1=CC=CC=C1O2386.5Semi standard non polar33892256
Magnesium salicylate,2TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(=O)O[Mg]OC(=O)C1=CC=CC=C1O[Si](C)(C)C2512.7Semi standard non polar33892256
Magnesium salicylate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)O[Mg]OC(=O)C1=CC=CC=C1O2622.2Semi standard non polar33892256
Magnesium salicylate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)O[Mg]OC(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C2928.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Magnesium salicylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 10V, Positive-QTOFsplash10-0002-0290000000-4caeda1469a08b04a1292019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 20V, Positive-QTOFsplash10-00e9-0950000000-ef76245aed91e50d27172019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 40V, Positive-QTOFsplash10-0g6s-9200000000-2a281d490293d895e1f62019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 10V, Negative-QTOFsplash10-0002-2190000000-2150c1cd7e2a642b61e22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 20V, Negative-QTOFsplash10-0007-9360000000-c334cb5b799415fd3bba2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 40V, Negative-QTOFsplash10-0006-9200000000-4ee3d59728a5f5dffeb42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 10V, Positive-QTOFsplash10-00di-0930000000-9a2d27cedddbd09a15082021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 20V, Positive-QTOFsplash10-00di-1900000000-28f53be44c7633af59ab2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 40V, Positive-QTOFsplash10-00dl-9610000000-3e7cc42381296ec0519d2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 10V, Negative-QTOFsplash10-000l-8900000000-03507807576f8df764902021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 20V, Negative-QTOFsplash10-0006-9000000000-08485aaf085c13d5129a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Magnesium salicylate 40V, Negative-QTOFsplash10-0006-9000000000-2761923ef8613a60622e2021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01397 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01397 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01397
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58278
KEGG Compound IDC07995
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMagnesium salicylate
METLIN IDNot Available
PubChem Compound64738
PDB IDNot Available
ChEBI ID6640
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1362561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available

Enzymes

General function:
Involved in peroxidase activity
Specific function:
Mediates the formation of prostaglandins from arachidonate. May have a role as a major mediator of inflammation and/or a role for prostanoid signaling in activity-dependent plasticity.
Gene Name:
PTGS2
Uniprot ID:
P35354
Molecular weight:
68995.625
References
  1. Graham GG, Scott KF: Mechanisms of action of paracetamol and related analgesics. Inflammopharmacology. 2003;11(4):401-13. [PubMed:15035793 ]
  2. Fiebich BL, Chrubasik S: Effects of an ethanolic salix extract on the release of selected inflammatory mediators in vitro. Phytomedicine. 2004 Feb;11(2-3):135-8. [PubMed:15070163 ]
  3. Chae HJ, Chae SW, Reed JC, Kim HR: Salicylate regulates COX-2 expression through ERK and subsequent NF-kappaB activation in osteoblasts. Immunopharmacol Immunotoxicol. 2004 Feb;26(1):75-91. [PubMed:15106733 ]
  4. Wu KK: Aspirin and other cyclooxygenase inhibitors: new therapeutic insights. Semin Vasc Med. 2003 May;3(2):107-12. [PubMed:15199473 ]
  5. Elvira C, Gallardo A, Lacroix N, Schacht E, San Roman J: Incorporation of salicylic acid derivatives to hydrophilic copolymer systems with biomedical applications. J Mater Sci Mater Med. 2001 Jun;12(6):535-42. [PubMed:15348270 ]
General function:
Involved in peroxidase activity
Specific function:
May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
Gene Name:
PTGS1
Uniprot ID:
P23219
Molecular weight:
68685.82
References
  1. Moon C, Ahn M, Jee Y, Heo S, Kim S, Kim H, Sim KB, Koh CS, Shin YG, Shin T: Sodium salicylate-induced amelioration of experimental autoimmune encephalomyelitis in Lewis rats is associated with the suppression of inducible nitric oxide synthase and cyclooxygenases. Neurosci Lett. 2004 Feb 12;356(2):123-6. [PubMed:14746879 ]
  2. Graham GG, Scott KF: Mechanisms of action of paracetamol and related analgesics. Inflammopharmacology. 2003;11(4):401-13. [PubMed:15035793 ]
  3. Sun R, Carlson NG, Hemmert AC, Kishore BK: P2Y2 receptor-mediated release of prostaglandin E2 by IMCD is altered in hydrated and dehydrated rats: relevance to AVP-independent regulation of IMCD function. Am J Physiol Renal Physiol. 2005 Sep;289(3):F585-92. Epub 2005 Apr 19. [PubMed:15840771 ]
  4. Celik G, Pasaoglu G, Bavbek S, Abadoglu O, Dursun B, Mungan D, Misirligil Z: Tolerability of selective cyclooxygenase inhibitor, celecoxib, in patients with analgesic intolerance. J Asthma. 2005 Mar;42(2):127-31. [PubMed:15871445 ]
  5. Liu X, Lee TL, Wong PT: Cyclooxygenase-1 inhibition shortens the duration of diazepam-induced loss of righting reflex in mice. Anesth Analg. 2006 Jan;102(1):135-40. [PubMed:16368818 ]